#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:45:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179126 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/88/4308845.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4308845
loop_
_publ_author_name
'Musa S. Shongwe'
'Catherine H. Kaschula'
'Michael S. Adsetts'
'Eric W. Ainscough'
'Andrew M. Brodie'
'Michael J. Morris'
_publ_contact_author_address
;
Department of Chemistry
College of Science
Sultan Qaboos University
P O Box 36
Al-Khod 123
Muscat
Sultanate of Oman
;
_publ_contact_author_email       musa@squ.edu.om
_publ_contact_author_name        'Dr Musa S. Shongwe'
_publ_section_title
;
A Phenolate-Induced Trans Influence: Crystallographic Evidence for
Unusual Asymmetric Coordination of an α-Diimine in Ternary Complexes of
Iron(III) Possessing Biologically Relevant Hetero-Donor N-Centered Tripodal
Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3070
_journal_page_last               3079
_journal_paper_doi               10.1021/ic048835o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C28 H24 Cl2 Fe N3 O4, C2 H3 N'
_chemical_formula_sum            'C30 H27 Cl2 Fe N4 O4'
_chemical_formula_weight         634.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.0650(10)
_cell_angle_beta                 96.5670(10)
_cell_angle_gamma                104.5500(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8120(7)
_cell_length_b                   10.9511(7)
_cell_length_c                   12.8649(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1456.84(17)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'BRUKER CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7859
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.9161
_exptl_absorpt_correction_T_min  0.7453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03 (Sheldrick, 1996)'
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0372P)²+1.4057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                4156
_reflns_number_total             5202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048835osi20050202_031110_2.cif
_cod_data_source_block           bi09
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.73403(4) 0.87588(4) 0.17108(3) 0.03544(14) Uani 1 1 d . . .
N1 N 0.7553(2) 0.8136(2) 0.33091(18) 0.0364(6) Uani 1 1 d . . .
N2 N 0.7367(2) 0.9494(2) 0.02032(18) 0.0380(6) Uani 1 1 d . . .
N3 N 0.8722(3) 0.7919(2) 0.0852(2) 0.0435(6) Uani 1 1 d . . .
N4 N 0.9386(6) 0.4765(5) 0.2756(5) 0.142(2) Uani 1 1 d . . .
O1 O 0.6074(2) 0.7217(2) 0.12815(16) 0.0475(6) Uani 1 1 d . . .
O2 O 0.6305(2) 0.9840(2) 0.21346(16) 0.0444(5) Uani 1 1 d . . .
O3 O 1.0625(2) 1.0507(2) 0.36619(17) 0.0576(7) Uani 1 1 d . . .
O4 O 0.8978(2) 0.9997(2) 0.23745(15) 0.0427(5) Uani 1 1 d . . .
Cl1 Cl 0.30206(13) 0.32504(11) 0.34601(11) 0.0943(4) Uani 1 1 d . . .
Cl2 Cl 0.72013(15) 1.28541(11) 0.62317(9) 0.0942(4) Uani 1 1 d . . .
C1 C 0.5387(3) 0.6317(3) 0.1791(2) 0.0402(7) Uani 1 1 d . . .
C2 C 0.4157(3) 0.5606(3) 0.1303(3) 0.0468(8) Uani 1 1 d . . .
C3 C 0.3448(4) 0.4672(3) 0.1837(3) 0.0571(9) Uani 1 1 d . . .
H3 H 0.2640 0.4185 0.1522 0.069 Uiso 1 1 calc R . .
C4 C 0.3928(4) 0.4460(3) 0.2826(3) 0.0582(10) Uani 1 1 d . . .
C5 C 0.5120(3) 0.5150(3) 0.3312(3) 0.0494(8) Uani 1 1 d . . .
H5 H 0.5424 0.5004 0.3985 0.059 Uiso 1 1 calc R . .
C6 C 0.5871(3) 0.6072(3) 0.2790(2) 0.0400(7) Uani 1 1 d . . .
C7 C 0.7223(3) 0.6719(3) 0.3282(2) 0.0429(7) Uani 1 1 d . . .
H7A H 0.7817 0.6405 0.2894 0.052 Uiso 1 1 calc R . .
H7B H 0.7344 0.6496 0.3996 0.052 Uiso 1 1 calc R . .
C8 C 0.8915(3) 0.8697(3) 0.3784(2) 0.0467(8) Uani 1 1 d . . .
H8A H 0.9389 0.8057 0.3728 0.056 Uiso 1 1 calc R . .
H8B H 0.8940 0.8952 0.4525 0.056 Uiso 1 1 calc R . .
C9 C 0.9572(3) 0.9838(3) 0.3259(2) 0.0410(7) Uani 1 1 d . . .
C10 C 0.6655(3) 0.8592(3) 0.3942(2) 0.0457(8) Uani 1 1 d . . .
H10A H 0.6804 0.8368 0.4653 0.055 Uiso 1 1 calc R . .
H10B H 0.5778 0.8140 0.3651 0.055 Uiso 1 1 calc R . .
C11 C 0.6762(3) 0.9987(3) 0.3997(2) 0.0435(8) Uani 1 1 d . . .
C12 C 0.6980(4) 1.0700(3) 0.4967(3) 0.0529(9) Uani 1 1 d . . .
H12 H 0.7171 1.0344 0.5580 0.063 Uiso 1 1 calc R . .
C13 C 0.6912(4) 1.1936(4) 0.5012(3) 0.0598(10) Uani 1 1 d . . .
C14 C 0.6623(4) 1.2476(4) 0.4112(3) 0.0621(10) Uani 1 1 d . . .
H14 H 0.6560 1.3308 0.4164 0.074 Uiso 1 1 calc R . .
C15 C 0.6427(4) 1.1798(3) 0.3131(3) 0.0517(9) Uani 1 1 d . . .
C16 C 0.6498(3) 1.0529(3) 0.3069(2) 0.0410(7) Uani 1 1 d . . .
C17 C 0.6632(3) 1.0265(3) -0.0095(2) 0.0476(8) Uani 1 1 d . . .
H17 H 0.6131 1.0513 0.0378 0.057 Uiso 1 1 calc R . .
C18 C 0.6591(4) 1.0701(4) -0.1072(3) 0.0569(9) Uani 1 1 d . . .
H18 H 0.6076 1.1239 -0.1254 0.068 Uiso 1 1 calc R . .
C19 C 0.7323(4) 1.0328(4) -0.1770(3) 0.0638(11) Uani 1 1 d . . .
H19 H 0.7303 1.0603 -0.2438 0.077 Uiso 1 1 calc R . .
C20 C 0.8087(4) 0.9546(4) -0.1479(3) 0.0576(10) Uani 1 1 d . . .
H20 H 0.8596 0.9296 -0.1945 0.069 Uiso 1 1 calc R . .
C21 C 0.8094(3) 0.9133(3) -0.0485(2) 0.0404(7) Uani 1 1 d . . .
C22 C 0.8885(3) 0.8290(3) -0.0107(2) 0.0404(7) Uani 1 1 d . . .
C23 C 0.9741(4) 0.7901(4) -0.0695(3) 0.0559(9) Uani 1 1 d . . .
H23 H 0.9855 0.8185 -0.1350 0.067 Uiso 1 1 calc R . .
C24 C 1.0420(4) 0.7094(4) -0.0300(3) 0.0624(10) Uani 1 1 d . . .
H24 H 1.0991 0.6818 -0.0688 0.075 Uiso 1 1 calc R . .
C25 C 1.0247(4) 0.6702(4) 0.0668(3) 0.0643(10) Uani 1 1 d . . .
H25 H 1.0689 0.6146 0.0947 0.077 Uiso 1 1 calc R . .
C26 C 0.9408(4) 0.7143(4) 0.1222(3) 0.0559(9) Uani 1 1 d . . .
H26 H 0.9312 0.6890 0.1890 0.067 Uiso 1 1 calc R . .
C27 C 0.9646(5) 0.4143(5) 0.3350(5) 0.0931(15) Uani 1 1 d . . .
C28 C 0.9949(6) 0.3331(7) 0.4110(5) 0.132(2) Uani 1 1 d . . .
H28A H 0.9346 0.3244 0.4610 0.198 Uiso 1 1 calc R . .
H28B H 1.0807 0.3694 0.4469 0.198 Uiso 1 1 calc R . .
H28C H 0.9899 0.2513 0.3761 0.198 Uiso 1 1 calc R . .
C29 C 0.3661(4) 0.5836(4) 0.0216(3) 0.0609(10) Uani 1 1 d . . .
H29A H 0.2858 0.5219 -0.0029 0.091 Uiso 1 1 calc R . .
H29B H 0.4278 0.5765 -0.0250 0.091 Uiso 1 1 calc R . .
H29C H 0.3529 0.6672 0.0232 0.091 Uiso 1 1 calc R . .
C30 C 0.6145(5) 1.2393(4) 0.2140(3) 0.0737(12) Uani 1 1 d . . .
H30A H 0.6183 1.3269 0.2315 0.111 Uiso 1 1 calc R . .
H30B H 0.5300 1.1957 0.1790 0.111 Uiso 1 1 calc R . .
H30C H 0.6774 1.2330 0.1682 0.111 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 101.30(10) . . ?
O1 Fe1 O4 161.14(10) . . ?
O2 Fe1 O4 92.74(9) . . ?
O1 Fe1 N2 97.64(9) . . ?
O2 Fe1 N2 90.52(9) . . ?
O4 Fe1 N2 94.73(9) . . ?
O1 Fe1 N1 88.38(9) . . ?
O2 Fe1 N1 91.36(9) . . ?
O4 Fe1 N1 78.68(8) . . ?
N2 Fe1 N1 173.22(9) . . ?
O1 Fe1 N3 87.50(10) . . ?
O2 Fe1 N3 162.50(9) . . ?
O4 Fe1 N3 82.50(9) . . ?
N2 Fe1 N3 73.20(10) . . ?
N1 Fe1 N3 104.09(9) . . ?
C8 N1 C10 110.8(2) . . ?
C8 N1 C7 110.3(2) . . ?
C10 N1 C7 107.4(2) . . ?
C8 N1 Fe1 107.14(17) . . ?
C10 N1 Fe1 109.26(18) . . ?
C7 N1 Fe1 111.95(17) . . ?
C17 N2 C21 118.6(3) . . ?
C17 N2 Fe1 121.7(2) . . ?
C21 N2 Fe1 119.7(2) . . ?
C26 N3 C22 117.6(3) . . ?
C26 N3 Fe1 126.8(2) . . ?
C22 N3 Fe1 115.6(2) . . ?
C1 O1 Fe1 134.21(19) . . ?
C16 O2 Fe1 125.14(19) . . ?
C9 O4 Fe1 121.5(2) . . ?
O1 C1 C6 121.2(3) . . ?
O1 C1 C2 118.7(3) . . ?
C6 C1 C2 120.0(3) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 C29 121.5(3) . . ?
C1 C2 C29 120.0(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 Cl1 119.4(3) . . ?
C3 C4 Cl1 119.3(3) . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C7 118.8(3) . . ?
C1 C6 C7 121.2(3) . . ?
C6 C7 N1 113.8(3) . . ?
C6 C7 H7A 108.8 . . ?
N1 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
N1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 C9 112.7(2) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
O3 C9 O4 124.3(3) . . ?
O3 C9 C8 119.8(3) . . ?
O4 C9 C8 115.8(3) . . ?
N1 C10 C11 115.8(3) . . ?
N1 C10 H10A 108.3 . . ?
C11 C10 H10A 108.3 . . ?
N1 C10 H10B 108.3 . . ?
C11 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C12 C11 C16 120.4(3) . . ?
C12 C11 C10 120.0(3) . . ?
C16 C11 C10 119.2(3) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 Cl2 119.8(3) . . ?
C14 C13 Cl2 119.1(3) . . ?
C13 C14 C15 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 118.7(3) . . ?
C14 C15 C30 121.3(3) . . ?
C16 C15 C30 120.0(3) . . ?
O2 C16 C11 120.1(3) . . ?
O2 C16 C15 120.5(3) . . ?
C11 C16 C15 119.4(3) . . ?
N2 C17 C18 122.7(3) . . ?
N2 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C19 C18 C17 118.6(4) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
N2 C21 C20 121.0(3) . . ?
N2 C21 C22 115.9(3) . . ?
C20 C21 C22 123.1(3) . . ?
N3 C22 C23 121.7(3) . . ?
N3 C22 C21 115.5(3) . . ?
C23 C22 C21 122.8(3) . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 118.7(4) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N3 C26 C25 123.4(3) . . ?
N3 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
N4 C27 C28 178.7(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 C29 H29A 109.5 . . ?
C2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C30 H30A 109.5 . . ?
C15 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C15 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.887(2) . ?
Fe1 O2 1.915(2) . ?
Fe1 O4 1.997(2) . ?
Fe1 N2 2.152(2) . ?
Fe1 N1 2.217(2) . ?
Fe1 N3 2.285(3) . ?
N1 C8 1.484(4) . ?
N1 C10 1.491(4) . ?
N1 C7 1.499(4) . ?
N2 C17 1.343(4) . ?
N2 C21 1.351(4) . ?
N3 C26 1.339(4) . ?
N3 C22 1.343(4) . ?
N4 C27 1.116(6) . ?
O1 C1 1.338(4) . ?
O2 C16 1.339(4) . ?
O3 C9 1.222(4) . ?
O4 C9 1.286(4) . ?
Cl1 C4 1.750(3) . ?
Cl2 C13 1.754(3) . ?
C1 C6 1.401(4) . ?
C1 C2 1.411(4) . ?
C2 C3 1.389(5) . ?
C2 C29 1.501(5) . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(5) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.498(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.519(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.499(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.387(4) . ?
C11 C16 1.403(4) . ?
C12 C13 1.371(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(5) . ?
C14 C15 1.385(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.408(5) . ?
C15 C30 1.507(5) . ?
C17 C18 1.376(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.479(5) . ?
C22 C23 1.386(5) . ?
C23 C24 1.371(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.432(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Fe1 N1 C8 148.9(2) . . . . ?
O2 Fe1 N1 C8 -109.9(2) . . . . ?
O4 Fe1 N1 C8 -17.35(19) . . . . ?
N3 Fe1 N1 C8 61.9(2) . . . . ?
O1 Fe1 N1 C10 -91.0(2) . . . . ?
O2 Fe1 N1 C10 10.28(19) . . . . ?
O4 Fe1 N1 C10 102.80(19) . . . . ?
N3 Fe1 N1 C10 -178.00(18) . . . . ?
O1 Fe1 N1 C7 27.9(2) . . . . ?
O2 Fe1 N1 C7 129.1(2) . . . . ?
O4 Fe1 N1 C7 -138.4(2) . . . . ?
N3 Fe1 N1 C7 -59.2(2) . . . . ?
O1 Fe1 N2 C17 93.2(2) . . . . ?
O2 Fe1 N2 C17 -8.3(2) . . . . ?
O4 Fe1 N2 C17 -101.1(2) . . . . ?
N3 Fe1 N2 C17 178.2(3) . . . . ?
O1 Fe1 N2 C21 -83.9(2) . . . . ?
O2 Fe1 N2 C21 174.6(2) . . . . ?
O4 Fe1 N2 C21 81.9(2) . . . . ?
N3 Fe1 N2 C21 1.2(2) . . . . ?
O1 Fe1 N3 C26 -82.7(3) . . . . ?
O2 Fe1 N3 C26 156.4(3) . . . . ?
O4 Fe1 N3 C26 81.3(3) . . . . ?
N2 Fe1 N3 C26 178.6(3) . . . . ?
N1 Fe1 N3 C26 5.0(3) . . . . ?
O1 Fe1 N3 C22 99.9(2) . . . . ?
O2 Fe1 N3 C22 -21.0(4) . . . . ?
O4 Fe1 N3 C22 -96.1(2) . . . . ?
N2 Fe1 N3 C22 1.1(2) . . . . ?
N1 Fe1 N3 C22 -172.4(2) . . . . ?
O2 Fe1 O1 C1 -76.2(3) . . . . ?
O4 Fe1 O1 C1 61.2(4) . . . . ?
N2 Fe1 O1 C1 -168.3(3) . . . . ?
N1 Fe1 O1 C1 14.8(3) . . . . ?
N3 Fe1 O1 C1 119.0(3) . . . . ?
O1 Fe1 O2 C16 126.9(2) . . . . ?
O4 Fe1 O2 C16 -40.5(2) . . . . ?
N2 Fe1 O2 C16 -135.2(2) . . . . ?
N1 Fe1 O2 C16 38.3(2) . . . . ?
N3 Fe1 O2 C16 -114.0(3) . . . . ?
O1 Fe1 O4 C9 -35.5(4) . . . . ?
O2 Fe1 O4 C9 102.8(2) . . . . ?
N2 Fe1 O4 C9 -166.4(2) . . . . ?
N1 Fe1 O4 C9 12.0(2) . . . . ?
N3 Fe1 O4 C9 -94.1(2) . . . . ?
Fe1 O1 C1 C6 -28.8(5) . . . . ?
Fe1 O1 C1 C2 151.4(2) . . . . ?
O1 C1 C2 C3 -180.0(3) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
O1 C1 C2 C29 2.1(5) . . . . ?
C6 C1 C2 C29 -177.7(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C29 C2 C3 C4 178.9(3) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C2 C3 C4 Cl1 -178.6(3) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
Cl1 C4 C5 C6 177.0(3) . . . . ?
C4 C5 C6 C1 2.2(5) . . . . ?
C4 C5 C6 C7 -173.5(3) . . . . ?
O1 C1 C6 C5 178.4(3) . . . . ?
C2 C1 C6 C5 -1.8(5) . . . . ?
O1 C1 C6 C7 -6.0(5) . . . . ?
C2 C1 C6 C7 173.8(3) . . . . ?
C5 C6 C7 N1 -131.8(3) . . . . ?
C1 C6 C7 N1 52.5(4) . . . . ?
C8 N1 C7 C6 -178.6(2) . . . . ?
C10 N1 C7 C6 60.5(3) . . . . ?
Fe1 N1 C7 C6 -59.4(3) . . . . ?
C10 N1 C8 C9 -98.2(3) . . . . ?
C7 N1 C8 C9 143.0(3) . . . . ?
Fe1 N1 C8 C9 20.9(3) . . . . ?
Fe1 O4 C9 O3 174.0(2) . . . . ?
Fe1 O4 C9 C8 -3.0(4) . . . . ?
N1 C8 C9 O3 169.2(3) . . . . ?
N1 C8 C9 O4 -13.6(4) . . . . ?
C8 N1 C10 C11 63.9(3) . . . . ?
C7 N1 C10 C11 -175.6(3) . . . . ?
Fe1 N1 C10 C11 -53.9(3) . . . . ?
N1 C10 C11 C12 -124.6(3) . . . . ?
N1 C10 C11 C16 62.4(4) . . . . ?
C16 C11 C12 C13 1.2(5) . . . . ?
C10 C11 C12 C13 -171.7(3) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C11 C12 C13 Cl2 -179.4(3) . . . . ?
C12 C13 C14 C15 -1.7(7) . . . . ?
Cl2 C13 C14 C15 178.0(3) . . . . ?
C13 C14 C15 C16 1.4(6) . . . . ?
C13 C14 C15 C30 -178.4(4) . . . . ?
Fe1 O2 C16 C11 -45.1(4) . . . . ?
Fe1 O2 C16 C15 135.5(3) . . . . ?
C12 C11 C16 O2 179.1(3) . . . . ?
C10 C11 C16 O2 -7.9(5) . . . . ?
C12 C11 C16 C15 -1.5(5) . . . . ?
C10 C11 C16 C15 171.5(3) . . . . ?
C14 C15 C16 O2 179.5(3) . . . . ?
C30 C15 C16 O2 -0.7(5) . . . . ?
C14 C15 C16 C11 0.1(5) . . . . ?
C30 C15 C16 C11 179.9(3) . . . . ?
C21 N2 C17 C18 0.0(5) . . . . ?
Fe1 N2 C17 C18 -177.1(3) . . . . ?
N2 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C18 C19 C20 C21 0.8(6) . . . . ?
C17 N2 C21 C20 0.0(4) . . . . ?
Fe1 N2 C21 C20 177.1(2) . . . . ?
C17 N2 C21 C22 179.7(3) . . . . ?
Fe1 N2 C21 C22 -3.1(3) . . . . ?
C19 C20 C21 N2 -0.4(5) . . . . ?
C19 C20 C21 C22 179.9(3) . . . . ?
C26 N3 C22 C23 -0.8(5) . . . . ?
Fe1 N3 C22 C23 176.9(2) . . . . ?
C26 N3 C22 C21 179.3(3) . . . . ?
Fe1 N3 C22 C21 -3.0(3) . . . . ?
N2 C21 C22 N3 4.0(4) . . . . ?
C20 C21 C22 N3 -176.2(3) . . . . ?
N2 C21 C22 C23 -175.9(3) . . . . ?
C20 C21 C22 C23 3.8(5) . . . . ?
N3 C22 C23 C24 1.5(5) . . . . ?
C21 C22 C23 C24 -178.5(3) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C22 N3 C26 C25 -0.9(5) . . . . ?
Fe1 N3 C26 C25 -178.3(3) . . . . ?
C24 C25 C26 N3 1.7(6) . . . . ?
